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CID 45753978

PubChem CID
45753978
Structure
CID 45753978_small.png
Molecular Formula
Status
Non-live
Molecular Weight
407.4 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45753978.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-carbamoylphenyl)methyl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

2.1.2 InChI

InChI=1S/C22H21N3O5/c23-19(26)14-5-3-13(4-6-14)11-24-20(27)15-7-8-17-18(10-15)22(29)25(21(17)28)12-16-2-1-9-30-16/h3-8,10,16H,1-2,9,11-12H2,(H2,23,26)(H,24,27)

2.1.3 InChIKey

ZTPRASOXMMNEMR-UHFFFAOYSA-N

2.1.4 SMILES

C1CC(OC1)CN2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)NCC4=CC=C(C=C4)C(=O)N

2.2 Molecular Formula

C22H21N3O5

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
407.4 g/mol
Property Name
XLogP3-AA
Property Value
1
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
407.14812078 g/mol
Property Name
Monoisotopic Mass
Property Value
407.14812078 g/mol
Property Name
Topological Polar Surface Area
Property Value
119 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
703
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS